About tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate (PubChem CID 142428924) has the molecular formula C31H26F3N3O7
and a molecular weight of 609.56 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate.
Molecular Properties
| Compound Name | tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate |
|---|
| PubChem CID | 142428924 |
|---|
| Molecular Formula | C31H26F3N3O7 |
|---|
| Molecular Weight | 609.56 g/mol |
|---|
| Exact Mass | 609.17 |
|---|
| IUPAC Name | tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate |
|---|
| SMILES | CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(C=O)c2Oc2ccc(C(=O)OC(C)(C)C)cc2)c1)c1ccc2c(c1)OCO2 |
|---|
| InChI | InChI=1S/C31H26F3N3O7/c1-30(2,3)44-29(40)18-8-11-22(12-9-18)43-28-23(16-38)26(31(32,33)34)35-37(28)21-7-5-6-19(14-21)27(39)36(4)20-10-13-24-25(15-20)42-17-41-24/h5-16H,17H2,1-4H3 |
|---|
| InChIKey | GNHZAFCXBNJXBS-UHFFFAOYSA-N |
|---|
| XLogP | 6.46 |
|---|
| TPSA | 109.19 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 609.56 |
| LogP ≤ 5 | 6.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate?
The IUPAC name of tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate (CID 142428924) is tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate?
The canonical SMILES for tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate is CN(C(=O)c1cccc(-n2nc(C(F)(F)F)c(C=O)c2Oc2ccc(C(=O)OC(C)(C)C)cc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate?
The InChIKey is GNHZAFCXBNJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O7/c1-30(2,3)44-29(40)18-8-11-22(12-9-18)43-28-23(16-38)26(31(32,33)34)35-37(28)21-7-5-6-19(14-21)27(39)36(4)20-10-13-24-25(15-20)42-17-41-24/h5-16H,17H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate?
tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate has a molecular weight of 609.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-4-formyl-3-(trifluoromethyl)pyrazol-5-yl]oxybenzoate is sourced from PubChem (CID 142428924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).